(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one

C24H20Cl2FN3O3 — CID 171058770

IUPAC(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1cncc(F)c1
InChIInChI=1S/C24H20Cl2FN3O3/c25-18-2-1-3-19(26)21(18)22-17(23(33-29-22)12-4-5-12)11-32-20-8-14-7-16(20)24(31)30(14)15-6-13(27)9-28-10-15/h1-3,6,9-10,12,14,16,20H,4-5,7-8,11H2/t14-,16+,20+/m0/s1
InChIKeyZBGVFSXYFBRXFP-YYFZDKIDSA-N
MW488.35 g/mol
LogP5.77
Rot. Bonds6

About (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 171058770) has the molecular formula C24H20Cl2FN3O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID171058770
Molecular FormulaC24H20Cl2FN3O3
Molecular Weight488.35 g/mol
Exact Mass487.09
IUPAC Name(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1cncc(F)c1
InChIInChI=1S/C24H20Cl2FN3O3/c25-18-2-1-3-19(26)21(18)22-17(23(33-29-22)12-4-5-12)11-32-20-8-14-7-16(20)24(31)30(14)15-6-13(27)9-28-10-15/h1-3,6,9-10,12,14,16,20H,4-5,7-8,11H2/t14-,16+,20+/m0/s1
InChIKeyZBGVFSXYFBRXFP-YYFZDKIDSA-N
XLogP5.77
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluoropyridine-2-carboxamide
CID 166695647
3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid
CID 139345194
[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid
CID 155766878
methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 139364944
2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid
CID 139345229
(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
CID 139345336
methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate
CID 139365002
tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzoate
CID 153418827
tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2-fluoro-6-propan-2-ylphenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345636
4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid
CID 162132428
tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 134285098
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one (CID 171058770) is (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one is O=C1[C@@H]2C[C@@H](C[C@H]2OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)N1c1cncc(F)c1.
What is the InChIKey of (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZBGVFSXYFBRXFP-YYFZDKIDSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O3/c25-18-2-1-3-19(26)21(18)22-17(23(33-29-22)12-4-5-12)11-32-20-8-14-7-16(20)24(31)30(14)15-6-13(27)9-28-10-15/h1-3,6,9-10,12,14,16,20H,4-5,7-8,11H2/t14-,16+,20+/m0/s1.
What are the key properties of (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 488.35 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 171058770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).